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5-ROX, SE

CAT: 0931-TD0069-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TD0069-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
209734-74-7
Target
Others
Related Pathways
Others
Purity
0.95
Bioactivity
5-ROX, SE ([5-Carboxy-X-rhodamine, succinimidyl ester] *Single isomer*) is a labeling reagen used in the preparation of charge-modified dye-labeled Dideoxynucleotide Triphosphates (ddNTP) to "direct-load" DNA sequencing.
Smiles
C([O-])(=O)C1=C(C=2C=3C(=C4C5=C(C3)CCCN5CCC4)[O+]=C6C2C=C7C8=C6CCCN8CCC7)C=CC(C(ON9C(=O)CCC9=O)=O)=C1
Molecular Formula
C37H33N3O7
Molecular Weight
631.68
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

5-Carboxy-X-rhodamine N-succinimidyl ester
CAS Number209734-74-7
PubChem CID2762608
IUPAC Name5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate
Molecular FormulaC37H33N3O7
Molecular Weight631.7
XLogP3.9
Topological Polar Surface Area119
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count47
Formal Charge0
Complexity1490
SMILES
C1CC2=CC3=C(C4=C2N(C1)CCC4)OC5=C6CCC[N+]7=C6C(=CC5=C3C8=C(C=C(C=C8)C(=O)ON9C(=O)CCC9=O)C(=O)[O-])CCC7
InChI
InChI=1S/C37H33N3O7/c41-29-11-12-30(42)40(29)47-37(45)22-9-10-23(26(19-22)36(43)44)31-27-17-20-5-1-13-38-15-3-7-24(32(20)38)34(27)46-35-25-8-4-16-39-14-2-6-21(33(25)39)18-28(31)35/h9-10,17-19H,1-8,11-16H2
InChIKey
BTTBJYLMDASSAS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Carboxy-X-rhodamine N-succinimidyl ester
CAS: 209734-74-7
CID: 2762608
Formula: C37H33N3O7
MW: 631.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight631.7
XLogP33.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass631.23185040
Monoisotopic Mass631.23185040
Topological Polar Surface Area119 Ų
Heavy Atom Count47
Formal Charge0
Complexity1490
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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